Portilla Jaime, Quiroga Jairo, Cobo Justo, Glidewell Christopher
Grupo de Investigación de Compuestos Heterocíclicos, Departamento de Química, Universidad de Valle, AA 25360 Cali, Colombia.
Acta Crystallogr C. 2008 Sep;64(Pt 9):o471-3. doi: 10.1107/S010827010802266X. Epub 2008 Aug 9.
In the title compound, C(14)H(19)N(3), the bond distances within the heterocyclic portion of the molecule indicate incomplete pi delocalization. The molecules are linked into stacks by a combination of two C-H...pi(pyrazole) hydrogen bonds and two independent pi-pi stacking interactions between inversion-related pyrimidine rings. The significance of this study lies in its observation of significant differences in both molecular conformation and supramolecular aggregation between the title compound, an example of a 2-alkylpyrazolo[1,5-a]pyrimidine, and some analogous 2-arylpyrazolo[1,5-a]pyrimidines.
在标题化合物C(14)H(19)N(3)中，分子杂环部分内的键长表明π电子离域不完全。分子通过两个C-H…π(吡唑)氢键以及两个反演相关嘧啶环之间的两个独立π-π堆积相互作用连接成堆叠结构。本研究的意义在于观察到作为2-烷基吡唑并[1,5-a]嘧啶实例的标题化合物与一些类似的2-芳基吡唑并[1,5-a]嘧啶在分子构象和超分子聚集方面均存在显著差异。
